mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
28 lines
518 B
Bash
28 lines
518 B
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run {
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local INPUT=$1
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local EZ=$2
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cp ${QP_ROOT}/tests/input/$INPUT .
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qp convert_output_to_ezfio $INPUT -o $EZ
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qp set_file $EZ
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qp edit --check
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qp set scf_utils thresh_scf 1.e-12
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}
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@test "HBO GAMESS" {
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run hbo.gms.out hbo.ezfio
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}
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@test "H2O G09" {
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run h2o.log h2o.ezfio
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}
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@test "[Cu(NH3)4]2+ GAMESS" {
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run cu_nh3_4_2plus.gms.out cu_nh3_4_2plus.ezfio
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qp set scf_utils thresh_scf 1.e-10
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}
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